N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide

• ChemBase编号: 364076
• 分子式: C19H35N7O2
• 平均质量: 393.5269
• 单一同位素质量: 393.2852234
• SMILES: c1(n(nnn1)CCC(=O)N(C1CC(NC(C1)(C)C)(C)C)C)CN1CCOCC1
• Canonical SMILES: O=C(N(C1CC(C)(C)NC(C1)(C)C)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H35N7O2/c1-18(2)12-15(13-19(3,4)21-18)24(5)17(27)6-7-26-16(20-22-23-26)14-25-8-10-28-11-9-25/h15,21H,6-14H2,1-5H3
• InChIKey: SQJONWHFVBCFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
• 别名: N-methyl-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]-N-(2,2,6,6-tetramethyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7417002
• LogD (pH = 7.4): -3.2538574
• Log P: -0.4577584
• 摩尔折射率: 121.1488 cm^3
• 极化性: 42.061848 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.5
• LOG S: -0.85
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6